ACCESSION: MSBNK-HBM4EU-HB002857
RECORD_TITLE: Dimethenamid-OH-desmethyl-N-Dealkylation (TENTATIVE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M+H]+
DATE: 2021.02.23
AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
PUBLICATION: Huber C, Mueller E, Schulze T, Brack W, Krauss M, Improving the Screening Analysis of Pesticide Metabolites in Human Biomonitoring by Combining High-Throughput In Vitro Incubation and Automated LC–HRMS Data Processing, Analytical Chemistry, https://doi.org/10.1021/acs.analchem.1c00972
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: COMMENT: CONFIDENCE: Tentative structure, with evidences on substitutes (Level 3b)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Dimethenamid_OH-desmethyl-N-Dealkylation_30eV.txt

CH$NAME: Dimethenamid-OH-desmethyl-N-Dealkylation
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₉H₁₅NO₂S
CH$EXACT_MASS: 201.0814
CH$SMILES: C(*)C1=C(*)SC(=C1N(C(*)(C(*))C(*)O))C(*) *=[OH (n=1) & H (n=5)]
CH$IUPAC: N/A

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.59 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water

MS$FOCUSED_ION: PRECURSOR_M/Z 202.0892
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
MS$DATA_PROCESSING: WHOLE mzR

PK$SPLASH: splash10-03di-5900000000-23c0253f8037fea0e3f3
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  55.0181 10064.8 14
  55.0546 15681.9 21
  57.0701 4000.7 5
  58.0654 19719.8 27
  58.9952 68196.6 92
  59.0494 30560.6 41
  65.0387 45921.7 62
  67.0417 11554.6 16
  67.0543 59288.6 80
  69.0699 9550 13
  73.0285 15438.9 21
  75.0262 4602.7 6
  79.0542 12390.6 17
  80.0494 8869.1 12
  81.0574 3357 5
  81.0699 16287.8 22
  82.0651 169642.7 229
  83.0494 3228.3 4
  84.0808 37428.8 50
  85.0646 3098.1 4
  91.0541 13404.3 18
  92.0494 5780.4 8
  92.9792 2557.3 3
  93.0335 3981.6 5
  93.0699 14215.8 19
  94.0411 3093.8 4
  95.0491 8504.8 11
  95.0728 2433.5 3
  95.0855 5409.2 7
  96.0445 5033.1 7
  97.0106 2688.3 4
  97.0648 7083.7 10
  97.101 3891.1 5
  99.0263 86726.9 117
  99.044 29587.5 40
  100.0757 5769.6 8
  101.0291 3056.9 4
  102.0913 22018.6 30
  105.0697 6797.7 9
  107.0728 9349.6 13
  107.0856 16761.4 23
  108.0807 4190.9 6
  109.0648 7413.5 10
  110.0601 740882 999
  110.0965 10417 14
  111.0679 54794.7 74
  112.0756 3264.1 4
  114.1277 9655.2 13
  116.0528 44345.5 60
  121.1012 10148.7 14
  122.0599 4364.2 6
  122.0963 23937.7 32
  126.0373 11511.6 16
  127.0212 77181.4 104
  135.068 7054.9 10
  138.0913 23686.3 32
  140.107 6912.5 9
  142.032 17082 23
  143.04 38197.4 52
  144.0478 42388.4 57
  150.0915 30556 41
  168.102 4015.4 5
  169.1093 4142.8 6
  174.0948 12495.3 17
  202.0896 8392.9 11
//